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N-(4-Chloro-3-Cyano-7-Ethoxy-6-Quinolinyl)Acetamide
CAS: 848133-76-6 | C14H12ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
848133-76-6
Molecular Formula:
C14H12ClN3O2
Molecular Mass:
289.72 g/mol
Names and Synonyms:
N-(4-Chloro-3-Cyano-7-Ethoxy-6-Quinolinyl)Acetamide
Acetamide, N-(4-chloro-3-cyano-7-ethoxy-6-quinolinyl)-
N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide
4-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline
4-Chloro-3-cyano-7-ethoxy-6-(acetylamino)quinoline
N-(4-Chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide
N-(4-Chloro-3-cyano-7-ethoxyquinoline-6-yl)acetamide
Identifiers:
SMILES:
CCOc1cc2ncc(C#N)c(Cl)c2cc1N=C(C)O
InChI:
InChI=1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19)
Key Properties
Melting Point
250 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.72 g/mol | CAS Common Chemistry |
| 289.72200000000004 g/mol | RDKit | |
| 289.06180430399996 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCC)C(=CC2=C1Cl)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XDXGFTCQRAQEEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.5 Ų | RDKit |
| LogP | 3.766480000000003 | RDKit |
| Molar Refractivity | 78.03480000000003 | RDKit |
